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Chemical ID: 4857126
Chemical ID:
4857126
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)C=NNc2c3c4c(sc3ncn2)CCCC4
InChi [?]:
InChI=1/C20H22N4S/c1-13(2)15-9-7-14(8-10-15)11-23-24-19-18-16-5-3-4-6-17(16)25-20(18)22-12-21-19/h7-13H,3-6H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,24,23,25,22,6,8,5,9,10,20,2,7,4,15,16,14,13,18,21,19,11,12,17/E:(1,2)(7,8)(9,10)/rA:25nCCCCCCCCCCNNCCCCSCNCNCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;s13;s14;d15;s16;d14s17;s18;d19;d13s20;s16;s22;s23;s15s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4836 |
Area: | 551.148 |
Solvation: | -2.29514 |
Coulombic: | -22.557 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.482 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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